ANALYTICONDISCOVERY-ZINC04201088

MMsINC code: MMs00029752

• Type: Neutral
• Formula: C₂₈H₃₄N₈O₄
• SMILES: O=C(N1CCC(NC(=O)NC2CCCCC2)C1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)c1nccnc1
• InChI: InChI=1/C28H34N8O4/c29-25(37)22(14-17-15-32-20-9-5-4-8-19(17)20)34-26(38)24-21(35-28(40)33-18-6-2-1-3-7-18)10-13-36(24)27(39)23-16-30-11-12-31-23/h4-5,8-9,11-12,15-16,18,21-22,24,32H,1-3,6-7,10,13-14H2,(H2,29,37)(H,34,38)(H2,33,35,40)/t21-,22+,24-/m0/s1

Potential Energy
Epot(MMFF94)=119.246 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 546.632 g/mol
• logS: -3.4676
• SlogP: 1.38567
• Reactive groups: 1

Topological Properties

• Globularity: 0.168641
• Sterimol/B1: 2.32729
• Sterimol/B2: 3.28351
• Sterimol/B3: 7.77072
• Sterimol/B4: 10.8047
• Sterimol/L: 19.4534

Surface and Volume Properties

• Accessible surface: 806.029
• Positive charged surface: 589.001
• Negative charged surface: 213.692
• Volume: 513
• Hydrophobic surface: 595.549
• Hydrophilic surface: 210.48

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0